2-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

• ChemBase编号: 72368
• 分子式: C13H15ClN2OS
• 平均质量: 282.789
• 单一同位素质量: 282.05936179
• SMILES: c1(c(c2c(s1)CC(CC2)C)C#N)NC(=O)C(Cl)C
• Canonical SMILES: N#Cc1c(NC(=O)C(Cl)C)sc2c1CCC(C2)C
• InChI: InChI=1S/C13H15ClN2OS/c1-7-3-4-9-10(6-15)13(18-11(9)5-7)16-12(17)8(2)14/h7-8H,3-5H2,1-2H3,(H,16,17)
• InChIKey: DBXAQSNYAHLLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• IUPAC传统名: 2-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• 别名: 2-Chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)propanamide

登记号

• PubChem SID: 162104132
• PubChem CID: 43244632

理论计算性质

• Acid pKa: 10.175439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9913023
• LogD (pH = 7.4): 3.9906197
• Log P: 3.991311
• 摩尔折射率: 74.1243 cm^3
• 极化性: 27.747314 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT